[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

C17H16BrNO3 — CID 2570002

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWLCFCGWSXJRAOA-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.48
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 2570002) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID2570002
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWLCFCGWSXJRAOA-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-bromophenyl)acetate
CID 2378757
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 7825839
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823053
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570012
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579246
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140402
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506708
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 2570002) is [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is Cc1ccccc1NC(=O)COC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is WLCFCGWSXJRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 362.22 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 2570002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).